[2-(methylamino)-2-oxoethyl] N,N'-di(propan-2-yl)carbamimidothioate

C10H21N3OS — CID 59188806

IUPAC[2-(methylamino)-2-oxoethyl] N,N'-di(propan-2-yl)carbamimidothioate
SMILESCNC(=O)CS/C(=N\C(C)C)NC(C)C
InChIInChI=1S/C10H21N3OS/c1-7(2)12-10(13-8(3)4)15-6-9(14)11-5/h7-8H,6H2,1-5H3,(H,11,14)(H,12,13)
InChIKeyHVFUQMBHDUTVBY-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.23
Rot. Bonds4

About [2-(methylamino)-2-oxoethyl] N,N'-di(propan-2-yl)carbamimidothioate

[2-(methylamino)-2-oxoethyl] N,N'-di(propan-2-yl)carbamimidothioate (PubChem CID 59188806) has the molecular formula C10H21N3OS and a molecular weight of 231.36 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] N,N'-di(propan-2-yl)carbamimidothioate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] N,N'-di(propan-2-yl)carbamimidothioate
PubChem CID59188806
Molecular FormulaC10H21N3OS
Molecular Weight231.36 g/mol
Exact Mass231.14
IUPAC Name[2-(methylamino)-2-oxoethyl] N,N'-di(propan-2-yl)carbamimidothioate
SMILESCNC(=O)CS/C(=N\C(C)C)NC(C)C
InChIInChI=1S/C10H21N3OS/c1-7(2)12-10(13-8(3)4)15-6-9(14)11-5/h7-8H,6H2,1-5H3,(H,11,14)(H,12,13)
InChIKeyHVFUQMBHDUTVBY-UHFFFAOYSA-N
XLogP1.23
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] N,N'-di(propan-2-yl)carbamimidothioate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] N,N'-di(propan-2-yl)carbamimidothioate (CID 59188806) is [2-(methylamino)-2-oxoethyl] N,N'-di(propan-2-yl)carbamimidothioate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] N,N'-di(propan-2-yl)carbamimidothioate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] N,N'-di(propan-2-yl)carbamimidothioate is CNC(=O)CS/C(=N\C(C)C)NC(C)C.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] N,N'-di(propan-2-yl)carbamimidothioate?
The InChIKey is HVFUQMBHDUTVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3OS/c1-7(2)12-10(13-8(3)4)15-6-9(14)11-5/h7-8H,6H2,1-5H3,(H,11,14)(H,12,13).
What are the key properties of [2-(methylamino)-2-oxoethyl] N,N'-di(propan-2-yl)carbamimidothioate?
[2-(methylamino)-2-oxoethyl] N,N'-di(propan-2-yl)carbamimidothioate has a molecular weight of 231.36 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] N,N'-di(propan-2-yl)carbamimidothioate is sourced from PubChem (CID 59188806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).